ACCESSION: MSBNK-Chubu_Univ-UT002887
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:0-20:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 40.05; Exp: 3
DATE: 2016.01.19 (Created 2010.05.07, modified 2011.08.03)
AUTHORS: Taguchi R, Graduate School of Medicine, The University of Tokyo
LICENSE: CC BY-NC-SA
PUBLICATION: Taguchi, R.; Ishikawa, M. Precise and Global Identification of Phospholipid Molecular Species by an Orbitrap Mass Spectrometer and Automated Search Engine Lipid Search. Journal of Chromatography A 2010, 1217 (25), 4229–39. DOI:10.1016/j.chroma.2010.04.034

CH$NAME: Phosphatidylethanolamine alkenyl 18:0-20:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C₄₃H₈₂NO₇P
CH$EXACT_MASS: 755.58289
CH$SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C43H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h24,26,30,32,35,38,42H,3-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b26-24-,32-30-,38-35+
CH$LINK: INCHIKEY PWKATOOFMDDUBO-SGMJUNKUSA-N
SP$SCIENTIFIC_NAME: Mus musculus
SP$LINEAGE: cellular organisms; Eukaryota; Fungi/Metazoa group; Metazoa; Eumetazoa; Bilateria; Coelomata; Deuterostomia; Chordata; Craniata; Vertebrata; Gnathostomata; Teleostomi; Euteleostomi; Sarcopterygii; Tetrapoda; Amniota; Mammalia; Theria; Eutheria; Euarchontoglires; Glires; Rodentia; Sciurognathi; Muroidea; Muridae; Murinae; Mus
SP$LINK: NCBI-TAXONOMY 10090
SP$SAMPLE: brain

AC$INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30%
AC$MASS_SPECTROMETRY: ION_SPRAY_VOLTAGE 3500 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Develosil C30, Nomura Chemical
AC$CHROMATOGRAPHY: FLOW_GRADIENT add 95/5 at 0 min, 70/30 at 40 min, 50/50 at 41 min, 50/50 at 90 min
AC$CHROMATOGRAPHY: FLOW_RATE add 100 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 40.32 min (in paper: 40.1 min)
AC$CHROMATOGRAPHY: SOLVENT A acetonitrile-methanol-water (19:19:2) with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)
AC$CHROMATOGRAPHY: SOLVENT B 2-propanol with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)

MS$FOCUSED_ION: PRECURSOR_M/Z 754.58
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a4i-0009200000-461f5eb4c12a043e642a
PK$ANNOTATION: m/z num type mass error(ppm) formula
  267.27 1 [fa(alkenyl-18:0)-H]- 267.2687907456 5 C18H35O-
  307.14 1 [fa(20:2)-H]- 307.2637053677 -402 C20H35O2-
  446.26 1 [lyso_PE(alkenyl-18:0,-)-H2O]- 446.3035350702 -97 C23H45NO5P-
  464.16 1 [lyso_PE(alkenyl-18:0,-)]- 464.3140997565 -331 C23H47NO6P-
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  267.27 21.7 4
  269.20 8.8 2
  281.13 15.9 3
  289.10 38.2 8
  307.14 5004.9 999
  308.18 682.1 136
  309.24 126.4 25
  310.11 18.0 4
  335.28 42.2 8
  336.40 18.2 4
  402.96 24.8 5
  444.07 11.1 2
  446.26 217.0 43
  447.23 23.2 5
  462.22 9.8 2
  464.16 1126.8 225
  465.26 93.1 19
  736.26 8.2 2
//